Computational spectroscopy is an invaluable tool to both accurately reproduce the spectra
of molecular systems and provide a rationalization for the underlying physics. However, the …

Molecular spectral signals can be significantly altered by solvent effects. Among the many
theoretical approaches to this problem, continuum and atomistic solvation models have …

This book details chiroptical spectroscopic methods: electronic circular dichroism (ECD),
optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational …

The chirality controlled conformational landscape of the trimer of propylene oxide (PO), a
prototypical chiral molecule, was investigated using rotational spectroscopy and a range of …

Computations of natural optical activity (OA) from first principles (ab initio) have become
indispensable in chiroptical studies of molecular systems. Calculations are used to assign …

The novel polarizable FQFμ force field is proposed and coupled to a quantum mechanical
(QM) SCF Hamiltonian. The peculiarity of the resulting QM/FQFμ approach stands in the fact …

Solvent effects on chiroptical properties and spectroscopies can be huge, and affect not only
the absolute value but the sign of molecular chiroptical responses. Therefore, the definition …

Chiroptical properties and spectroscopies are valuable tools to study chiral molecules and
assign absolute configurations. The spectra that result from chiroptical measurements may …

We present a combined theoretical and experimental study on the UV-vis spectra of enol–
keto (EK) and keto–keto (KK) tautomeric forms of curcumin dissolved in aqueous solution …

A methodology to account for nonelectrostatic interactions in Quantum Mechanical
(QM)/Molecular Mechanics (MM) approaches is developed. Formulations for Pauli repulsion …